2VPY

polysulfide reductase with bound quinone inhibitor, pentachlorophenol (pcp)

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 146
  • Norm. En. per Res.: -3.8736
• Hub Node: B(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-62.2609	-26.0472	-431.527	-519.8351	171	35	8	19917	3	48	40
A-C	0.0	11.7239	-46.4379	-34.714	35	0	1	1664	2	6	6
B-C	-76.1423	12.8629	-502.262	-565.5414	146	26	14	18304	0	14	19
B-F	-69.8873	11.63	-110.253	-168.5103	70	14	0	5212	0	34	43
B-G	0.0	0.0	-0.4462	-0.4462	10	0	0	112	0	2	1
C-F	0.0	0.0	-0.5738	-0.5738	10	0	0	122	0	2	1
C-G	0.0	0.0	-199.4	-199.4	133	3	18	11327	0	1	2
E-F	-75.6089	-12.3812	-480.068	-568.0582	176	32	11	19888	5	48	40
E-G	-8.2196	10.1571	-44.7793	-42.8419	35	0	1	1664	2	6	6
F-G	-80.4603	12.621	-496.595	-564.4342	147	27	15	18231	0	14	20

Interface residues

• A-B: ALA120B, ALA130B, ALA155B, ALA158B, ALA17B, ALA18B, ALA20B, ALA223A, ALA225A, ALA22B, ALA242A, ALA243A, ALA244A, ALA30A, ALA34A, ALA686A, ALA756A, ALA85A, ARG122B, ARG238A, ARG41B, ARG61A, ARG687A, ARG689A, ARG758A, ARG75A, ARG77A, ARG81A, ASN179B, ASN216A, ASN228A, ASN27B, ASN35B, ASN48B, ASN637A, ASP213A, ASP221A, ASP644A, ASP9B, CYS119B, CYS131B, CYS135B, CYS139B, CYS13B, CYS16B, CYS19B, CYS23B, CYS79A, GLN218A, GLN220A, GLN35A, GLN83A, GLN87A, GLU124B, GLU133B, GLU212A, GLU26B, GLU28B, GLU40B, GLU42B, GLU45B, GLU52B, GLU642A, GLU654A, GLU663A, GLU66A, GLU69A, GLY15B, GLY211A, GLY229A, GLY32B, GLY44B, GLY67A, GLY754A, GLY76A, GLY82A, GLY84A, HIS108B, HIS121B, HIS193B, HIS215A, HIS56A, HIS652A, ILE210A, ILE38B, ILE688A, LEU107B, LEU10B, LEU12B, LEU178B, LEU219A, LEU224A, LEU226A, LEU36B, LEU49B, LEU640A, LEU708A, LEU752A, LEU755A, LEU78A, LYS125B, LYS127B, LYS227A, LYS245A, LYS24B, LYS64A, LYS653A, LYS662A, LYS683A, LYS690A, LYS757A, MET25B, MET641A, MET643A, PHE222A, PHE239A, PHE34B, PHE53B, PRO109B, PRO129B, PRO136B, PRO181B, PRO251A, PRO30B, PRO31A, PRO31B, PRO47B, PRO627A, PRO645A, PRO684A, PRO80A, PRO86A, SER11B, SER240A, SER626A, SER74A, THR117B, THR134B, THR137B, THR141B, THR214A, THR217A, THR241A, THR685A, THR753A, TRP249A, TRP32A, TRP37B, TRP638A, TRP650A, TYR112B, TYR138B, TYR33A, TYR46B, TYR63A, TYR68A, TYR90A, VAL128B, VAL132B, VAL14B, VAL192B, VAL21B, VAL29B, VAL33B, VAL43B, VAL50B, VAL51B, VAL628A, VAL62A, VAL639A, VAL65A
• A-C: ALA2C, ARG625A, ARG681A, ARG687A, ASP644A, GLU212A, GLU3C, GLU642A, GLU646A, GLU648A, GLU663A, GLY211A, GLY6C, HIS629A, LEU640A, LEU7C, LYS683A, MET641A, MET643A, PHE4C, PHE699A, PRO627A, PRO645A, PRO684A, PRO80A, SER626A, THR241A, THR685A, THR753A, TRP650A, TYR5C, VAL628A, VAL639A, VAL682A, VAL696A
• B-C: ALA104B, ALA10C, ALA110B, ALA134C, ALA17B, ALA18B, ALA20B, ALA2C, ALA70C, ALA74B, ALA92B, ALA93C, ALA95B, ALA98B, ALA99B, ARG105B, ARG141C, ARG166B, ARG188B, ARG39B, ARG41B, ARG54B, ARG71C, ARG73C, ASN138C, ASN140C, ASN18C, ASN35B, ASN9C, ASP103B, ASP86B, CYS100B, CYS116B, CYS16B, CYS66B, CYS70B, CYS90B, CYS93B, CYS96B, GLN11C, GLN169B, GLN247C, GLN249C, GLN57B, GLU12C, GLU168B, GLU189B, GLU191B, GLU197C, GLU3C, GLU40B, GLU42B, GLU52B, GLU56B, GLU67C, GLY111B, GLY15B, GLY170B, GLY250C, GLY32B, GLY6C, GLY73B, GLY92C, GLY94B, HIS108B, HIS15C, HIS76C, HIS84C, ILE38B, ILE77C, ILE89C, ILE91B, ILE97B, LEU107B, LEU133C, LEU135C, LEU139C, LEU165B, LEU251C, LEU36B, LEU64C, LEU79C, LEU7C, LEU81C, LYS115B, LYS24B, LYS88B, LYS89B, PHE13C, PHE34B, PHE4C, PHE53B, PHE72C, PHE74C, PHE80C, PHE83C, PRO101B, PRO109B, PRO142C, PRO167B, PRO31B, PRO55B, PRO65B, PRO68B, PRO69C, PRO71B, PRO85C, PRO87B, PRO88C, PRO8C, SER114B, SER190B, SER68C, SER75B, SER82C, SER87C, THR171B, THR187B, THR72B, THR75C, THR86C, TRP144C, TRP14C, TRP248C, TRP37B, TRP65C, TRP78C, TRP90C, TRP91C, TRP94C, TYR102B, TYR106B, TYR112B, TYR5C, TYR76B, VAL113B, VAL137C, VAL14B, VAL192B, VAL21B, VAL29B, VAL33B, VAL51B, VAL67B, VAL69B, VAL85B
• B-F: ALA153B, ALA153F, ALA155B, ALA155F, ALA158B, ALA158F, ALA159B, ALA159F, ALA180B, ALA180F, ARG161B, ARG161F, ARG166B, ARG166F, ARG172B, ARG172F, ARG188B, ARG188F, ARG3B, ASN179B, ASN179F, ASN48B, ASN48F, ASP163B, ASP163F, GLN169B, GLN169F, GLU160B, GLU160F, GLU168B, GLU168F, GLU191B, GLU191F, GLY170B, GLY170F, GLY185B, GLY185F, LEU145B, LEU145F, LEU156B, LEU156F, LEU178B, LEU178F, LEU186B, LEU186F, LYS154B, LYS154F, LYS157B, LYS157F, LYS183B, LYS183F, LYS184B, LYS184F, PHE176B, PHE176F, PRO167B, PRO167F, PRO173B, PRO173F, PRO181B, PRO47B, PRO47F, SER182B, SER182F, SER190B, SER190F, VAL162B, VAL162F, VAL164B, VAL164F
• B-G: ASN63B, GLN169B, GLU168B, GLU196G, GLY170B, LEU250G, PRO194G, PRO195G, PRO65B, PRO68B
• C-F: ASN63F, GLN169F, GLU168F, GLU197C, GLY170F, LEU251C, PRO195C, PRO196C, PRO65F, PRO68F
• C-G: ALA126G, ALA135G, ALA136C, ALA148G, ALA149C, ALA171G, ALA172C, ALA179G, ALA180C, ALA181G, ALA182C, ALA197G, ALA198C, ARG176G, ARG177C, ARG198G, ARG199C, ASN138C, ASN144G, ASN145C, GLU196G, GLU197C, GLY131G, GLY132C, GLY145G, GLY146C, GLY149G, GLY150C, GLY180G, GLY181C, LEU120G, LEU121C, LEU124G, LEU125C, LEU127G, LEU128C, LEU132G, LEU133C, LEU138G, LEU139C, LEU146G, LEU147C, LEU150G, LEU151C, LEU153G, LEU154C, LEU156G, LEU157C, LEU160G, LEU161C, LEU172G, LEU175G, LEU176C, LEU178G, LEU179C, LEU184C, LEU184G, LEU185C, LEU185G, LEU186C, LEU187G, LEU188C, LEU188G, LEU189C, LEU191G, LEU192C, LEU193G, LEU194C, LEU217G, LEU218C, LEU32G, LEU33C, LEU33G, LEU34C, LEU36G, LEU37C, LYS40G, LYS41C, MET147G, MET148C, PHE151G, PHE152C, PHE173G, PHE174C, PHE220G, PHE221C, PRO130G, PRO131C, PRO152G, PRO153C, PRO174G, PRO175C, PRO190G, PRO191C, PRO194G, PRO195C, PRO195G, PRO196C, PRO84G, PRO85C, PRO87G, PRO88C, SER123G, SER124C, SER128G, SER129C, SER182G, SER183C, THR154G, THR155C, THR192G, THR193C, THR85G, THR86C, TRP117G, TRP118C, TRP143G, TRP144C, TRP170G, TRP171C, TRP222C, TRP90G, TRP91C, TYR129G, TYR130C, TYR189G, TYR190C, VAL125G, VAL126C, VAL136G, VAL137C, VAL177G, VAL178C
• E-F: ALA120F, ALA130F, ALA155F, ALA158F, ALA17F, ALA18F, ALA20F, ALA223E, ALA225E, ALA22F, ALA242E, ALA243E, ALA244E, ALA30E, ALA34E, ALA686E, ALA756E, ALA85E, ARG122F, ARG140F, ARG238E, ARG41F, ARG61E, ARG687E, ARG689E, ARG758E, ARG75E, ARG77E, ARG81E, ASN179F, ASN216E, ASN228E, ASN27F, ASN35F, ASN48F, ASN637E, ASP213E, ASP221E, ASP644E, ASP9F, CYS119F, CYS131F, CYS135F, CYS139F, CYS13F, CYS16F, CYS19F, CYS23F, CYS79E, GLN218E, GLN220E, GLN35E, GLN83E, GLN87E, GLU124F, GLU133F, GLU212E, GLU26F, GLU28F, GLU306E, GLU40F, GLU42F, GLU45F, GLU52F, GLU642E, GLU654E, GLU663E, GLU66E, GLU69E, GLY15F, GLY211E, GLY229E, GLY32F, GLY44F, GLY67E, GLY754E, GLY76E, GLY82E, GLY84E, HIS108F, HIS121F, HIS193F, HIS215E, HIS56E, HIS629E, HIS652E, ILE210E, ILE307E, ILE38F, ILE688E, LEU107F, LEU10F, LEU12F, LEU178F, LEU219E, LEU224E, LEU226E, LEU250E, LEU36F, LEU49F, LEU640E, LEU708E, LEU752E, LEU755E, LEU78E, LYS125F, LYS127F, LYS227E, LYS245E, LYS24F, LYS64E, LYS653E, LYS683E, LYS73E, LYS757E, MET25F, MET641E, MET643E, PHE222E, PHE239E, PHE34F, PHE53F, PRO109F, PRO129F, PRO136F, PRO181F, PRO251E, PRO308E, PRO30F, PRO31E, PRO31F, PRO47F, PRO627E, PRO645E, PRO684E, PRO80E, PRO86E, SER11F, SER240E, SER626E, SER74E, THR117F, THR134F, THR137F, THR141F, THR214E, THR217E, THR241E, THR685E, THR753E, TRP249E, TRP32E, TRP37F, TRP638E, TRP650E, TYR138F, TYR33E, TYR46F, TYR63E, TYR68E, TYR90E, VAL128F, VAL132F, VAL14F, VAL192F, VAL21F, VAL29F, VAL311E, VAL33F, VAL43F, VAL50F, VAL51F, VAL628E, VAL62E, VAL639E, VAL65E
• E-G: ALA1G, ARG625E, ARG681E, ARG687E, ASP644E, GLU212E, GLU2G, GLU642E, GLU646E, GLU648E, GLU663E, GLY211E, GLY5G, HIS629E, LEU640E, LEU6G, LYS683E, MET641E, MET643E, PHE3G, PHE699E, PRO627E, PRO645E, PRO684E, PRO80E, SER626E, THR241E, THR685E, THR753E, TRP650E, TYR4G, VAL628E, VAL639E, VAL682E, VAL696E
• F-G: ALA104F, ALA110F, ALA133G, ALA17F, ALA1G, ALA20F, ALA69G, ALA74F, ALA92F, ALA92G, ALA95F, ALA98F, ALA99F, ALA9G, ARG105F, ARG140G, ARG166F, ARG188F, ARG39F, ARG41F, ARG54F, ARG70G, ARG72G, ASN137G, ASN139G, ASN17G, ASN35F, ASN8G, ASP103F, ASP86F, CYS100F, CYS116F, CYS16F, CYS66F, CYS70F, CYS90F, CYS93F, CYS96F, GLN10G, GLN169F, GLN246G, GLN248G, GLN57F, GLU11G, GLU168F, GLU189F, GLU191F, GLU196G, GLU2G, GLU40F, GLU42F, GLU52F, GLU56F, GLU66G, GLY111F, GLY15F, GLY170F, GLY245G, GLY249G, GLY32F, GLY5G, GLY73F, GLY91G, GLY94F, HIS108F, HIS14G, HIS193F, HIS75G, HIS83G, ILE38F, ILE76G, ILE88G, ILE91F, ILE97F, LEU107F, LEU132G, LEU134G, LEU138G, LEU165F, LEU186F, LEU250G, LEU36F, LEU63G, LEU6G, LEU78G, LEU80G, LYS115F, LYS24F, LYS88F, LYS89F, PHE12G, PHE34F, PHE3G, PHE53F, PHE71G, PHE73G, PHE79G, PHE82G, PRO101F, PRO109F, PRO141G, PRO30F, PRO55F, PRO65F, PRO68F, PRO68G, PRO71F, PRO7G, PRO84G, PRO87F, PRO87G, SER114F, SER190F, SER67G, SER75F, SER81G, SER86G, THR171F, THR187F, THR72F, THR74G, THR85G, TRP13G, TRP143G, TRP247G, TRP37F, TRP64G, TRP77G, TRP89G, TRP90G, TRP93G, TYR102F, TYR106F, TYR112F, TYR4G, TYR76F, VAL113F, VAL136G, VAL14F, VAL192F, VAL21F, VAL29F, VAL33F, VAL51F, VAL67F, VAL69F, VAL85F